UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

19859265
19859265

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Popular Name: (5-methyl-1H-indol-2-yl)-piperazin-1-yl-methanone (5-methyl-1H-indol-2-yl)-piperaz…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.56 5.17 -52.5 3 4 1 53 244.318 1 ↓

Analogs

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Popular Name: (1,5-dimethylindol-2-yl)-(4-methylpiperazin-1-yl)methanone (1,5-dimethylindol-2-yl)-(4-meth…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.22 6.15 -8.15 0 4 0 28 271.364 1 ↓

Analogs

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Popular Name: 1-[4-(4,6-dimethyl1H-indole-2-carbonyl)piperazin-1-yl]ethanone 1-[4-(4,6-dimethyl1H-indole-2-ca…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.89 6.91 -12.73 1 5 0 56 299.374 1 ↓

Analogs

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Popular Name: 4-(5-bromo1H-indole-2-carbonyl)-N,N-diethyl-piperazine-1-sulfonamide 4-(5-bromo1H-indole-2-carbonyl)-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.65 5.85 -16.88 1 7 0 77 443.367 5 ↓

Analogs

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Popular Name: 2-[4-(1H-indole-2-carbonyl)piperazin-1-yl]-N-isopropyl-acetamide 2-[4-(1H-indole-2-carbonyl)piper…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.01 4.58 -14.24 2 6 0 68 328.416 4 ↓

Analogs

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Popular Name: N-carbamoyl-3-[4-(1H-indole-2-carbonyl)piperazin-1-yl]propanamide N-carbamoyl-3-[4-(1H-indole-2-ca…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.38 2.24 -24.91 4 8 0 112 343.387 4 ↓
Mid Mid (pH 6-8) 0.38 4.44 -68.23 5 8 1 113 344.395 4 ↓

Analogs

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Popular Name: 1H-indol-2-yl-[4-(2-methylallyl)piperazin-1-yl]methanone 1H-indol-2-yl-[4-(2-methylallyl)…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.92 6.34 -8.36 1 4 0 39 283.375 3 ↓
Lo Low (pH 4.5-6) 2.92 8.56 -45.57 2 4 1 41 284.383 3 ↓

Analogs

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Popular Name: (2S)-N-carbamoyl-2-[4-(1H-indole-2-carbonyl)piperazin-1-yl]propanamide (2S)-N-carbamoyl-2-[4-(1H-indole…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.44 2.09 -22.02 4 8 0 112 343.387 3 ↓

Analogs

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Popular Name: (2R)-N-carbamoyl-2-[4-(1H-indole-2-carbonyl)piperazin-1-yl]propanamide (2R)-N-carbamoyl-2-[4-(1H-indole…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.44 1.98 -24.74 4 8 0 112 343.387 3 ↓

Analogs

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Popular Name: (2S)-N-allyl-2-[4-(1H-indole-2-carbonyl)piperazin-1-yl]propanamide (2S)-N-allyl-2-[4-(1H-indole-2-c…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.81 4.74 -11.83 2 6 0 68 340.427 5 ↓

Analogs

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Popular Name: (2R)-N-allyl-2-[4-(1H-indole-2-carbonyl)piperazin-1-yl]propanamide (2R)-N-allyl-2-[4-(1H-indole-2-c…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.81 4.69 -11.74 2 6 0 68 340.427 5 ↓

Analogs

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Popular Name: 1H-indol-2-yl-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone 1H-indol-2-yl-[4-(2-methylsulfon…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.13 2.7 -19.32 1 6 0 73 335.429 4 ↓
Lo Low (pH 4.5-6) 1.13 4.91 -63.92 2 6 1 75 336.437 4 ↓

Analogs

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Popular Name: 4-[4-(1H-indole-2-carbonyl)piperazin-1-yl]butanenitrile 4-[4-(1H-indole-2-carbonyl)piper…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.46 6.43 -15.17 1 5 0 63 296.374 4 ↓
Lo Low (pH 4.5-6) 1.46 8.63 -61.87 2 5 1 64 297.382 4 ↓

Analogs

39302213
39302213

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Popular Name: (4-methylpiperazin-1-yl)-[5-(trifluoromethyl)-1H-indol-2-yl]methanone (4-methylpiperazin-1-yl)-[5-(tri…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HRH4-1-E Histamine H4 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 412 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HRH4_HUMAN Q9H3N8 Histamine H4 Receptor, Human 412 0.41 Binding ≤ 1μM
HRH4_HUMAN Q9H3N8 Histamine H4 Receptor, Human 412 0.41 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.60 5.35 -10.09 1 4 0 39 311.307 2 ↓

Analogs

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Popular Name: (5-fluoro-4-methyl-1H-indol-2-yl)-(4-methylpiperazin-1-yl)methanone (5-fluoro-4-methyl-1H-indol-2-yl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HRH4-1-E Histamine H4 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 27 0.53 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HRH4_HUMAN Q9H3N8 Histamine H4 Receptor, Human 27 0.53 Binding ≤ 1μM
HRH4_HUMAN Q9H3N8 Histamine H4 Receptor, Human 27 0.53 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.25 5.07 -10.88 1 4 0 39 275.327 1 ↓

Analogs

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Popular Name: (7-chloro-5-methyl-1H-indol-2-yl)-(4-methylpiperazin-1-yl)methanone (7-chloro-5-methyl-1H-indol-2-yl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HRH4-1-E Histamine H4 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 33 0.52 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HRH4_HUMAN Q9H3N8 Histamine H4 Receptor, Human 33 0.52 Binding ≤ 1μM
HRH4_HUMAN Q9H3N8 Histamine H4 Receptor, Human 33 0.52 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.76 5.51 -7.65 1 4 0 39 291.782 1 ↓

Analogs

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.29 6.84 -10.6 1 7 0 83 329.356 4 ↓

Analogs

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Popular Name: 2-[4-(1H-indole-2-carbonyl)piperazin-1-yl]-N-(3-methoxypropyl)acetamide 2-[4-(1H-indole-2-carbonyl)piper…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.59 3.61 -15.03 2 7 0 78 358.442 7 ↓

Analogs

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Popular Name: (7-amino-1H-indol-2-yl)-(4-ethylpiperazin-1-yl)methanone (7-amino-1H-indol-2-yl)-(4-ethyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.54 3.04 -8.96 3 5 0 65 272.352 2 ↓
Mid Mid (pH 6-8) 1.54 5.26 -46.78 4 5 1 67 273.36 2 ↓

Analogs

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Popular Name: (7-amino-1H-indol-2-yl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone (7-amino-1H-indol-2-yl)-[4-(2-hy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.53 -0.27 -10.53 4 6 0 86 288.351 3 ↓
Lo Low (pH 4.5-6) 0.53 2.01 -45.74 5 6 1 87 289.359 3 ↓

Analogs

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Popular Name: (7-amino-1H-indol-2-yl)-(4-isopropylpiperazin-1-yl)methanone (7-amino-1H-indol-2-yl)-(4-isopr…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.84 3.62 -8.84 3 5 0 65 286.379 2 ↓
Mid Mid (pH 6-8) 1.84 5.77 -44.8 4 5 1 67 287.387 2 ↓

Analogs

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Popular Name: (7-amino-1H-indol-2-yl)-(4-prop-2-ynylpiperazin-1-yl)methanone (7-amino-1H-indol-2-yl)-(4-prop-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.32 3.56 -10.35 3 5 0 65 282.347 2 ↓

Analogs

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Popular Name: (5-amino-1H-indol-2-yl)-(4-propylpiperazin-1-yl)methanone (5-amino-1H-indol-2-yl)-(4-propy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.66 3.79 -9.25 3 5 0 65 286.379 3 ↓
Mid Mid (pH 6-8) 1.66 5.98 -47.03 4 5 1 67 287.387 3 ↓

Analogs

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Popular Name: (5-amino-1H-indol-2-yl)-(4-ethylpiperazin-1-yl)methanone (5-amino-1H-indol-2-yl)-(4-ethyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.16 3.02 -9.37 3 5 0 65 272.352 2 ↓
Mid Mid (pH 6-8) 1.16 5.24 -46.31 4 5 1 67 273.36 2 ↓

Analogs

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Popular Name: (5-amino-1H-indol-2-yl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone (5-amino-1H-indol-2-yl)-[4-(2-hy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.15 -0.3 -10.92 4 6 0 86 288.351 3 ↓
Lo Low (pH 4.5-6) 0.15 1.99 -45.37 5 6 1 87 289.359 3 ↓

Analogs

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Popular Name: (5-amino-1H-indol-2-yl)-(4-isopropylpiperazin-1-yl)methanone (5-amino-1H-indol-2-yl)-(4-isopr…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.45 3.6 -9.31 3 5 0 65 286.379 2 ↓
Mid Mid (pH 6-8) 1.45 5.74 -44.48 4 5 1 67 287.387 2 ↓

Analogs

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Popular Name: (5-amino-1H-indol-2-yl)-(4-prop-2-ynylpiperazin-1-yl)methanone (5-amino-1H-indol-2-yl)-(4-prop-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.94 3.54 -10.76 3 5 0 65 282.347 2 ↓

Analogs

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Popular Name: [(2S,6R)-2,6-dimethylpiperazin-1-yl]-(1H-indol-2-yl)methanone [(2S,6R)-2,6-dimethylpiperazin-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.79 5.16 -51.18 3 4 1 53 258.345 1 ↓
Mid Mid (pH 6-8) 1.79 3.58 -6.39 2 4 0 48 257.337 1 ↓

Analogs

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Popular Name: [(2S,6S)-2,6-dimethylpiperazin-1-yl]-(1H-indol-2-yl)methanone [(2S,6S)-2,6-dimethylpiperazin-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.79 5.78 -53.57 3 4 1 53 258.345 1 ↓
Mid Mid (pH 6-8) 1.79 4.46 -8.03 2 4 0 48 257.337 1 ↓

Analogs

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Popular Name: [(2R,6R)-2,6-dimethylpiperazin-1-yl]-(1H-indol-2-yl)methanone [(2R,6R)-2,6-dimethylpiperazin-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.79 5.9 -51.22 3 4 1 53 258.345 1 ↓
Mid Mid (pH 6-8) 1.79 4.55 -8.18 2 4 0 48 257.337 1 ↓

Analogs

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Popular Name: 1H-indol-2-yl-[4-(2-isopropoxyethyl)piperazin-1-yl]methanone 1H-indol-2-yl-[4-(2-isopropoxyet…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.45 5.97 -8.88 1 5 0 49 315.417 5 ↓
Lo Low (pH 4.5-6) 2.45 8.24 -44.39 2 5 1 50 316.425 5 ↓

Analogs

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Popular Name: 1H-indol-2-yl-[4-[(1R)-1-methylpropyl]piperazin-1-yl]methanone 1H-indol-2-yl-[4-[(1R)-1-methylp…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.94 6.58 -7.96 1 4 0 39 285.391 3 ↓
Mid Mid (pH 6-8) 2.94 8.44 -43.6 2 4 1 41 286.399 3 ↓

Analogs

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Popular Name: 1H-indol-2-yl-[4-[(1S)-1-methylpropyl]piperazin-1-yl]methanone 1H-indol-2-yl-[4-[(1S)-1-methylp…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.94 6.62 -7.93 1 4 0 39 285.391 3 ↓
Mid Mid (pH 6-8) 2.94 8.44 -43.19 2 4 1 41 286.399 3 ↓

Analogs

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Popular Name: (1-methylindol-2-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone (1-methylindol-2-yl)-[4-(2,2,2-t…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.72 6.74 -9.17 0 4 0 28 325.334 3 ↓

Analogs

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Popular Name: 4-(5-chloro-1H-indole-2-carbonyl)-N-isopropyl-piperazine-1-carboxamide 4-(5-chloro-1H-indole-2-carbonyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.26 6.75 -14.07 2 6 0 68 348.834 2 ↓

Analogs

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Popular Name: 4-(1H-indole-2-carbonyl)-N-[(1R)-1-methylpropyl]piperazine-1-carboxamide 4-(1H-indole-2-carbonyl)-N-[(1R)…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.14 7.2 -12.51 2 6 0 68 328.416 3 ↓

Analogs

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Popular Name: 4-(1H-indole-2-carbonyl)-N-[(1S)-1-methylpropyl]piperazine-1-carboxamide 4-(1H-indole-2-carbonyl)-N-[(1S)…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.14 7.19 -13.79 2 6 0 68 328.416 3 ↓

Analogs

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Popular Name: 1-[4-(1H-indole-2-carbonyl)piperazin-1-yl]-2-propylsulfanyl-ethanone 1-[4-(1H-indole-2-carbonyl)piper…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.45 8.66 -15.92 1 5 0 56 345.468 5 ↓

Analogs

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Popular Name: 2-allylsulfanyl-1-[4-(1H-indole-2-carbonyl)piperazin-1-yl]ethanone 2-allylsulfanyl-1-[4-(1H-indole-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.22 8.43 -16.27 1 5 0 56 343.452 5 ↓

Analogs

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Popular Name: [4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-(6-isopropyl-1H-indol-2-yl)methanone [4-[(2R)-2-hydroxypropyl]piperaz…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.95 4.55 -9.13 2 5 0 60 329.444 4 ↓
Lo Low (pH 4.5-6) 2.95 6.84 -46.87 3 5 1 61 330.452 4 ↓

Analogs

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Popular Name: [4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-(6-isopropyl-1H-indol-2-yl)methanone [4-[(2S)-2-hydroxypropyl]piperaz…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.95 4.52 -8.95 2 5 0 60 329.444 4 ↓
Lo Low (pH 4.5-6) 2.95 6.79 -45.9 3 5 1 61 330.452 4 ↓

Analogs

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Popular Name: (3-chloro-1-methyl-indol-2-yl)-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methanone (3-chloro-1-methyl-indol-2-yl)-[…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.13 4.32 -10.99 1 5 0 49 335.835 3 ↓
Lo Low (pH 4.5-6) 2.13 6.58 -42.3 2 5 1 50 336.843 3 ↓

Analogs

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Popular Name: (3-chloro-1-methyl-indol-2-yl)-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methanone (3-chloro-1-methyl-indol-2-yl)-[…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.13 4.46 -10.66 1 5 0 49 335.835 3 ↓
Lo Low (pH 4.5-6) 2.13 6.62 -42.82 2 5 1 50 336.843 3 ↓

Analogs

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Popular Name: (3-chloro-1H-indol-2-yl)-[4-(2-hydroxy-2-methyl-propyl)piperazin-1-yl]methanone (3-chloro-1H-indol-2-yl)-[4-(2-h…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.51 4.43 -8.28 2 5 0 60 335.835 3 ↓
Lo Low (pH 4.5-6) 2.51 6.08 -43.58 3 5 1 61 336.843 3 ↓

Analogs

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Popular Name: (1-ethylindol-2-yl)-[4-(2-hydroxy-2-methyl-propyl)piperazin-1-yl]methanone (1-ethylindol-2-yl)-[4-(2-hydrox…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.35 6.21 -8.85 1 5 0 49 329.444 4 ↓
Lo Low (pH 4.5-6) 2.35 7.97 -41.85 2 5 1 50 330.452 4 ↓

Analogs

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Popular Name: (3-chloro-1-methyl-indol-2-yl)-[4-(2-hydroxy-2-methyl-propyl)piperazin-1-yl]methanone (3-chloro-1-methyl-indol-2-yl)-[…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.58 6.06 -10.4 1 5 0 49 349.862 3 ↓
Lo Low (pH 4.5-6) 2.58 7.71 -44.86 2 5 1 50 350.87 3 ↓

Analogs

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Popular Name: [4-[(2R)-3-ethoxy-2-hydroxy-propyl]piperazin-1-yl]-(1H-indol-2-yl)methanone [4-[(2R)-3-ethoxy-2-hydroxy-prop…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.44 3 -11.07 2 6 0 69 331.416 6 ↓
Lo Low (pH 4.5-6) 1.44 5.22 -49.66 3 6 1 70 332.424 6 ↓

Analogs

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Popular Name: [4-[(2S)-3-ethoxy-2-hydroxy-propyl]piperazin-1-yl]-(1H-indol-2-yl)methanone [4-[(2S)-3-ethoxy-2-hydroxy-prop…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.44 2.92 -11.93 2 6 0 69 331.416 6 ↓
Lo Low (pH 4.5-6) 1.44 5.16 -50.87 3 6 1 70 332.424 6 ↓

Analogs

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Popular Name: (3-chloro-1H-indol-2-yl)-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]methanone (3-chloro-1H-indol-2-yl)-[4-[(2S…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.57 3.49 -9.01 2 5 0 60 335.835 4 ↓
Lo Low (pH 4.5-6) 2.57 5.78 -45.53 3 5 1 61 336.843 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3-chloro-1H-indol-2-yl)-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]methanone (3-chloro-1H-indol-2-yl)-[4-[(2R…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.57 3.57 -8.94 2 5 0 60 335.835 4 ↓
Lo Low (pH 4.5-6) 2.57 5.81 -44.99 3 5 1 61 336.843 4 ↓

Parameters Provided:

ring.id = 44603
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 44603 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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